MMsINC Database Search


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MMsINC code: MMs02493895

Type: Neutral
Formula: C₁₀H₁₂N₄O₃

SMILES:

O1C(n2c3ncncc3nc2)C(O)CC1CO

InChI:

InChI=1/C10H12N4O3/c15-3-6-1-8(16)10(17-6)14-5-13-7-2-11-4-12-9(7)14/h2,4-6,8,10,15-16H,1,3H2/t6-,8+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5955 kcal/mol

Physical Properties
Molecular Weight: 236.231 g/mol	logS: -1.33485	SlogP: -0.4375	Reactive groups: 0

Topological Properties
Globularity: 0.0862152	Sterimol/B1: 2.5915	Sterimol/B2: 2.79681	Sterimol/B3: 3.89639
Sterimol/B4: 5.41309	Sterimol/L: 12.7195

Surface and Volume Properties
Accessible surface: 417.042	Positive charged surface: 332.494	Negative charged surface: 84.5481	Volume: 205.5
Hydrophobic surface: 226.913	Hydrophilic surface: 190.129

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.