MMsINC Database Search


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MMsINC code: MMs03782742

Type: Neutral
Formula: C₁₀H₁₂N₄O₃

SMILES:

O1C(n2ncc3c2ncnc3)C(O)CC1CO

InChI:

InChI=1/C10H12N4O3/c15-4-7-1-8(16)10(17-7)14-9-6(3-13-14)2-11-5-12-9/h2-3,5,7-8,10,15-16H,1,4H2/t7-,8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8661 kcal/mol

Physical Properties
Molecular Weight: 236.231 g/mol	logS: -1.19787	SlogP: -0.4375	Reactive groups: 0

Topological Properties
Globularity: 0.143704	Sterimol/B1: 3.29312	Sterimol/B2: 3.5503	Sterimol/B3: 3.87612
Sterimol/B4: 4.77003	Sterimol/L: 12.793

Surface and Volume Properties
Accessible surface: 432.432	Positive charged surface: 348.573	Negative charged surface: 78.0543	Volume: 208.5
Hydrophobic surface: 258.492	Hydrophilic surface: 173.94

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.