MMsINC Database Search


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MMsINC code: MMs00633784

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O(C)c1ccc(cc1)-c1nn(c(O)c1)-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8152 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -4.9551	SlogP: 3.1298	Reactive groups: 0

Topological Properties
Globularity: 0.00264985	Sterimol/B1: 2.3541	Sterimol/B2: 2.39508	Sterimol/B3: 3.93214
Sterimol/B4: 5.35909	Sterimol/L: 19.3111

Surface and Volume Properties
Accessible surface: 562.034	Positive charged surface: 337.647	Negative charged surface: 224.386	Volume: 287.75
Hydrophobic surface: 451.021	Hydrophilic surface: 111.013

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.