MMsINC Database Search


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MMsINC code: MMs01634781

Type: Neutral
Formula: C₂₃H₁₇N₅O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C23H17N5O2/c1-28-23(30)15-9-3-2-8-14(15)20(27-28)22(29)26-17-11-5-4-10-16(17)21-24-18-12-6-7-13-19(18)25-21/h2-13H,1H3,(H,24,25)(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.385 kcal/mol

Physical Properties
Molecular Weight: 395.422 g/mol	logS: -7.18725	SlogP: 3.6583	Reactive groups: 0

Topological Properties
Globularity: 0.0366717	Sterimol/B1: 2.19032	Sterimol/B2: 2.81711	Sterimol/B3: 4.32712
Sterimol/B4: 10.5155	Sterimol/L: 16.4445

Surface and Volume Properties
Accessible surface: 623.195	Positive charged surface: 365.947	Negative charged surface: 257.248	Volume: 364
Hydrophobic surface: 524.223	Hydrophilic surface: 98.972

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.