MMsINC Database Search


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MMsINC code: MMs01740484

Type: Neutral
Formula: C₁₇H₁₃N₅O₂

SMILES:

O(C)c1cc2c3N=CN(\N=C\c4cccnc4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C17H13N5O2/c1-24-12-4-5-14-13(7-12)15-16(21-14)17(23)22(10-19-15)20-9-11-3-2-6-18-8-11/h2-10,21H,1H3/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.528 kcal/mol

Physical Properties
Molecular Weight: 319.324 g/mol	logS: -3.22394	SlogP: 2.7212	Reactive groups: 0

Topological Properties
Globularity: 0.00198477	Sterimol/B1: 2.35601	Sterimol/B2: 2.39251	Sterimol/B3: 2.58461
Sterimol/B4: 5.5183	Sterimol/L: 19.8079

Surface and Volume Properties
Accessible surface: 567.473	Positive charged surface: 379.838	Negative charged surface: 181.407	Volume: 288.375
Hydrophobic surface: 405.613	Hydrophilic surface: 161.86

Pharmacophoric Properties
Hydrogen bond donors: 1	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.