MMsINC Database Search


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MMsINC code: MMs02770429

Type: Neutral
Formula: C₉H₁₄N₄O

SMILES:

O=C(N)c1nc(N(CC)CC)cnc1

InChI:

InChI=1/C9H14N4O/c1-3-13(4-2)8-6-11-5-7(12-8)9(10)14/h5-6H,3-4H2,1-2H3,(H2,10,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7608 kcal/mol

Physical Properties
Molecular Weight: 194.238 g/mol	logS: -0.16673	SlogP: 0.4217	Reactive groups: 0

Topological Properties
Globularity: 0.0964079	Sterimol/B1: 2.25897	Sterimol/B2: 3.43593	Sterimol/B3: 3.79694
Sterimol/B4: 6.0869	Sterimol/L: 11.8818

Surface and Volume Properties
Accessible surface: 394.729	Positive charged surface: 293.44	Negative charged surface: 101.288	Volume: 193.25
Hydrophobic surface: 204.643	Hydrophilic surface: 190.086

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.