MMsINC Database Search


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MMsINC code: MMs03727102

Type: Neutral
Formula: C₁₃H₁₃N₅O₄

SMILES:

OC=1NC(=O)NC(=O)C=1N=NC(=O)CNc1ccc(cc1)C

InChI:

InChI=1/C13H13N5O4/c1-7-2-4-8(5-3-7)14-6-9(19)17-18-10-11(20)15-13(22)16-12(10)21/h2-5,14H,6H2,1H3,(H3,15,16,20,21,22)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5623 kcal/mol

Physical Properties
Molecular Weight: 303.278 g/mol	logS: -2.93334	SlogP: 0.95222	Reactive groups: 0

Topological Properties
Globularity: 0.00393945	Sterimol/B1: 2.37835	Sterimol/B2: 2.51237	Sterimol/B3: 2.9902
Sterimol/B4: 5.15538	Sterimol/L: 18.5603

Surface and Volume Properties
Accessible surface: 540.909	Positive charged surface: 321.223	Negative charged surface: 219.686	Volume: 260.75
Hydrophobic surface: 282.745	Hydrophilic surface: 258.164

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.