MMsINC Database Search


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MMsINC code: MMs02396226

Type: Neutral
Formula: C₉H₁₀N₄O₂

SMILES:

O1CCCC1n1c2N=CNC(=O)c2nc1

InChI:

InChI=1/C9H10N4O2/c14-9-7-8(10-4-11-9)13(5-12-7)6-2-1-3-15-6/h4-6H,1-3H2,(H,10,11,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3658 kcal/mol

Physical Properties
Molecular Weight: 206.205 g/mol	logS: -1.62589	SlogP: 0.6908	Reactive groups: 0

Topological Properties
Globularity: 0.0619651	Sterimol/B1: 2.4554	Sterimol/B2: 2.94124	Sterimol/B3: 3.28947
Sterimol/B4: 5.28701	Sterimol/L: 11.7587

Surface and Volume Properties
Accessible surface: 378.053	Positive charged surface: 275.667	Negative charged surface: 102.386	Volume: 180.375
Hydrophobic surface: 221.75	Hydrophilic surface: 156.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.