MMsINC Database Search


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MMsINC code: MMs02815861

Type: Neutral
Formula: C₉H₁₂N₄O

SMILES:

O=C1N=CNc2ncn(c12)CCCC

InChI:

InChI=1/C9H12N4O/c1-2-3-4-13-6-12-8-7(13)9(14)11-5-10-8/h5-6H,2-4H2,1H3,(H,10,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.68978 kcal/mol

Physical Properties
Molecular Weight: 192.222 g/mol	logS: -2.09434	SlogP: 1.5436	Reactive groups: 0

Topological Properties
Globularity: 0.0782964	Sterimol/B1: 2.2995	Sterimol/B2: 3.11324	Sterimol/B3: 3.96692
Sterimol/B4: 5.23428	Sterimol/L: 12.7778

Surface and Volume Properties
Accessible surface: 391.721	Positive charged surface: 291.831	Negative charged surface: 99.8903	Volume: 184.375
Hydrophobic surface: 216.569	Hydrophilic surface: 175.152

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.