MMsINC Database Search


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MMsINC code: MMs02626782

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)CC)-c1cc[nH]c1)C

InChI:

InChI=1/C18H17N5O/c1-3-23-16-13(5-4-9-20-16)18(24)22(2)15-7-6-14(21-17(15)23)12-8-10-19-11-12/h4-11,19H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.511 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -2.6265	SlogP: 3.2197	Reactive groups: 0

Topological Properties
Globularity: 0.212525	Sterimol/B1: 2.50286	Sterimol/B2: 4.96826	Sterimol/B3: 5.78278
Sterimol/B4: 7.18548	Sterimol/L: 14.169

Surface and Volume Properties
Accessible surface: 544.574	Positive charged surface: 353.333	Negative charged surface: 191.241	Volume: 304.5
Hydrophobic surface: 386.254	Hydrophilic surface: 158.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.