MMsINC Database Search


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MMsINC code: MMs02254257

Type: Neutral
Formula: C₁₀H₁₂N₄O

SMILES:

O=C1N=CNc2ncn(c12)C1CCCC1

InChI:

InChI=1/C10H12N4O/c15-10-8-9(11-5-12-10)13-6-14(8)7-3-1-2-4-7/h5-7H,1-4H2,(H,11,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.57748 kcal/mol

Physical Properties
Molecular Weight: 204.233 g/mol	logS: -2.00606	SlogP: 1.6877	Reactive groups: 0

Topological Properties
Globularity: 0.110873	Sterimol/B1: 3.34582	Sterimol/B2: 3.49515	Sterimol/B3: 3.90343
Sterimol/B4: 4.11417	Sterimol/L: 12.1784

Surface and Volume Properties
Accessible surface: 384.936	Positive charged surface: 273.933	Negative charged surface: 111.002	Volume: 190.125
Hydrophobic surface: 227.74	Hydrophilic surface: 157.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.