MMsINC Database Search


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MMsINC code: MMs03430855

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2cc(ccc2n1)C=1NCCN=1

InChI:

InChI=1/C17H16N4O/c1-22-13-5-2-11(3-6-13)17-20-14-7-4-12(10-15(14)21-17)16-18-8-9-19-16/h2-7,10H,8-9H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6392 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -4.93036	SlogP: 2.5883	Reactive groups: 0

Topological Properties
Globularity: 0.00526553	Sterimol/B1: 2.38177	Sterimol/B2: 2.38547	Sterimol/B3: 2.68775
Sterimol/B4: 5.99263	Sterimol/L: 18.993

Surface and Volume Properties
Accessible surface: 551.072	Positive charged surface: 385.176	Negative charged surface: 165.896	Volume: 285.375
Hydrophobic surface: 448.908	Hydrophilic surface: 102.164

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.