MMsINC Database Search


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MMsINC code: MMs03458757

Type: Neutral
Formula: C₁₀H₁₂N₄O₃

SMILES:

O1CC(n2c3NC=NC(=O)c3nc2)CC1CO

InChI:

InChI=1/C10H12N4O3/c15-2-7-1-6(3-17-7)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4367 kcal/mol

Physical Properties
Molecular Weight: 236.231 g/mol	logS: -1.34085	SlogP: -0.1051	Reactive groups: 0

Topological Properties
Globularity: 0.0914896	Sterimol/B1: 2.65286	Sterimol/B2: 2.67563	Sterimol/B3: 4.27023
Sterimol/B4: 5.09441	Sterimol/L: 13.4225

Surface and Volume Properties
Accessible surface: 419.078	Positive charged surface: 300.877	Negative charged surface: 118.201	Volume: 205.375
Hydrophobic surface: 214.799	Hydrophilic surface: 204.279

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.