MMsINC Database Search


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MMsINC code: MMs02219657

Type: Neutral
Formula: C₁₄H₂₃N₅O

SMILES:

O=C(NN)CCc1ccc(N=NN(CCCC)C)cc1

InChI:

InChI=1/C14H23N5O/c1-3-4-11-19(2)18-17-13-8-5-12(6-9-13)7-10-14(20)16-15/h5-6,8-9H,3-4,7,10-11,15H2,1-2H3,(H,16,20)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7442 kcal/mol

Physical Properties
Molecular Weight: 277.372 g/mol	logS: -2.44633	SlogP: 2.33967	Reactive groups: 0

Topological Properties
Globularity: 0.0356544	Sterimol/B1: 2.11266	Sterimol/B2: 2.71692	Sterimol/B3: 3.90287
Sterimol/B4: 7.25191	Sterimol/L: 18.9349

Surface and Volume Properties
Accessible surface: 597.321	Positive charged surface: 435.602	Negative charged surface: 161.719	Volume: 289.125
Hydrophobic surface: 440.148	Hydrophilic surface: 157.173

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.