MMsINC Database Search


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MMsINC code: MMs03572260

Type: Neutral
Formula: C₁₉H₁₅N₅O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2cc(ccc2n1)C)c1nccnc1

InChI:

InChI=1/C19H15N5O/c1-12-2-7-15-16(10-12)24-18(23-15)13-3-5-14(6-4-13)22-19(25)17-11-20-8-9-21-17/h2-11H,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.113 kcal/mol

Physical Properties
Molecular Weight: 329.363 g/mol	logS: -4.57079	SlogP: 3.58062	Reactive groups: 0

Topological Properties
Globularity: 0.00664405	Sterimol/B1: 2.58741	Sterimol/B2: 2.77319	Sterimol/B3: 3.41584
Sterimol/B4: 4.9529	Sterimol/L: 21.1668

Surface and Volume Properties
Accessible surface: 595.807	Positive charged surface: 389.313	Negative charged surface: 206.494	Volume: 312.625
Hydrophobic surface: 485.076	Hydrophilic surface: 110.731

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.