MMsINC Database Search


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MMsINC code: MMs02317717

Type: Neutral
Formula: C₉H₁₂N₄

SMILES:

n1c2c(ncnc2)n(c1)CCCC

InChI:

InChI=1/C9H12N4/c1-2-3-4-13-7-12-8-5-10-6-11-9(8)13/h5-7H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.85 kcal/mol

Physical Properties
Molecular Weight: 176.223 g/mol	logS: -2.41015	SlogP: 1.8928	Reactive groups: 0

Topological Properties
Globularity: 0.0800704	Sterimol/B1: 2.29002	Sterimol/B2: 3.8278	Sterimol/B3: 3.93442
Sterimol/B4: 5.15602	Sterimol/L: 12.6559

Surface and Volume Properties
Accessible surface: 385.427	Positive charged surface: 309.196	Negative charged surface: 76.231	Volume: 179.375
Hydrophobic surface: 276.415	Hydrophilic surface: 109.012

Pharmacophoric Properties
Hydrogen bond donors: 0	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.