MMsINC Database Search


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MMsINC code: MMs03283870

Type: Neutral
Formula: C₁₀H₁₄N₆O₂

SMILES:

O1C(CO)C(N)CC1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H14N6O2/c11-5-1-7(18-6(5)2-17)16-4-15-8-9(12)13-3-14-10(8)16/h3-7,17H,1-2,11H2,(H2,12,13,14)/t5-,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9751 kcal/mol

Physical Properties
Molecular Weight: 250.262 g/mol	logS: -1.26089	SlogP: -0.8889	Reactive groups: 0

Topological Properties
Globularity: 0.0668721	Sterimol/B1: 2.43785	Sterimol/B2: 2.85071	Sterimol/B3: 3.82343
Sterimol/B4: 5.78133	Sterimol/L: 12.9252

Surface and Volume Properties
Accessible surface: 440.809	Positive charged surface: 347.007	Negative charged surface: 93.8029	Volume: 220
Hydrophobic surface: 168.955	Hydrophilic surface: 271.854

Pharmacophoric Properties
Hydrogen bond donors: 3	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.