MMsINC Database Search


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MMsINC code: MMs03030138

Type: Neutral
Formula: C₇H₁₁N₇O₂

SMILES:

OC(Cn1nnc2c1nc(nc2N)N)CO

InChI:

InChI=1/C7H11N7O2/c8-5-4-6(11-7(9)10-5)14(13-12-4)1-3(16)2-15/h3,15-16H,1-2H2,(H4,8,9,10,11)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.677 kcal/mol

Physical Properties
Molecular Weight: 225.212 g/mol	logS: -0.66771	SlogP: -1.9947	Reactive groups: 0

Topological Properties
Globularity: 0.0546203	Sterimol/B1: 2.08408	Sterimol/B2: 3.75755	Sterimol/B3: 3.90975
Sterimol/B4: 5.36283	Sterimol/L: 13.2528

Surface and Volume Properties
Accessible surface: 417.545	Positive charged surface: 300.11	Negative charged surface: 117.435	Volume: 189.625
Hydrophobic surface: 102.488	Hydrophilic surface: 315.057

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.