MMsINC Database Search


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MMsINC code: MMs02219654

Type: Neutral
Formula: C₁₅H₂₅N₅O

SMILES:

O=C(NN)CCCc1ccc(N=NN(CCCC)C)cc1

InChI:

InChI=1/C15H25N5O/c1-3-4-12-20(2)19-18-14-10-8-13(9-11-14)6-5-7-15(21)17-16/h8-11H,3-7,12,16H2,1-2H3,(H,17,21)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8243 kcal/mol

Physical Properties
Molecular Weight: 291.399 g/mol	logS: -2.96155	SlogP: 2.72977	Reactive groups: 0

Topological Properties
Globularity: 0.0360657	Sterimol/B1: 2.09136	Sterimol/B2: 3.18948	Sterimol/B3: 3.83229
Sterimol/B4: 7.5406	Sterimol/L: 19.4929

Surface and Volume Properties
Accessible surface: 624.434	Positive charged surface: 463.364	Negative charged surface: 161.07	Volume: 305.875
Hydrophobic surface: 466.372	Hydrophilic surface: 158.062

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.