MMsINC Database Search


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MMsINC code: MMs01740750

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O(C)c1cc2c3N=CN(Cc4cccnc4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C17H14N4O2/c1-23-12-4-5-14-13(7-12)15-16(20-14)17(22)21(10-19-15)9-11-3-2-6-18-8-11/h2-8,10,20H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2891 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -2.9847	SlogP: 3.1537	Reactive groups: 0

Topological Properties
Globularity: 0.0681116	Sterimol/B1: 2.78758	Sterimol/B2: 3.87426	Sterimol/B3: 4.29696
Sterimol/B4: 5.19419	Sterimol/L: 16.6453

Surface and Volume Properties
Accessible surface: 535.362	Positive charged surface: 369.07	Negative charged surface: 159.782	Volume: 283.375
Hydrophobic surface: 405.881	Hydrophilic surface: 129.481

Pharmacophoric Properties
Hydrogen bond donors: 1	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.