MMsINC Database Search


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MMsINC code: MMs02382163

Type: Neutral
Formula: C₁₀H₁₃N₅O₂

SMILES:

OC(=O)C(Nc1ncnc2[nH]cnc12)C(C)C

InChI:

InChI=1/C10H13N5O2/c1-5(2)6(10(16)17)15-9-7-8(12-3-11-7)13-4-14-9/h3-6H,1-2H3,(H,16,17)(H2,11,12,13,14,15)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9742 kcal/mol

Physical Properties
Molecular Weight: 235.247 g/mol	logS: -2.30625	SlogP: 0.874	Reactive groups: 0

Topological Properties
Globularity: 0.0930079	Sterimol/B1: 2.84574	Sterimol/B2: 3.58924	Sterimol/B3: 3.61908
Sterimol/B4: 5.35007	Sterimol/L: 12.2501

Surface and Volume Properties
Accessible surface: 422.926	Positive charged surface: 320.559	Negative charged surface: 102.366	Volume: 209.75
Hydrophobic surface: 196.459	Hydrophilic surface: 226.467

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02382164
NCID-ZINC03954050