MMsINC Database Search


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MMsINC code: MMs00090551

Type: Neutral
Formula: C₁₄H₁₃N₅O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1[nH]nc(c1)C)C

InChI:

InChI=1/C14H13N5O2/c1-8-7-10(16-15-8)13(20)18-17-12-9-5-3-4-6-11(9)19(2)14(12)21/h3-7H,1-2H3,(H,15,16)(H,18,20)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.238 kcal/mol

Physical Properties
Molecular Weight: 283.291 g/mol	logS: -2.98424	SlogP: 0.82862	Reactive groups: 0

Topological Properties
Globularity: 0.00660436	Sterimol/B1: 2.21413	Sterimol/B2: 2.5817	Sterimol/B3: 4.80902
Sterimol/B4: 5.19846	Sterimol/L: 16.0283

Surface and Volume Properties
Accessible surface: 508.015	Positive charged surface: 290.712	Negative charged surface: 217.303	Volume: 257.75
Hydrophobic surface: 338.887	Hydrophilic surface: 169.128

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.