MMsINC Database Search


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MMsINC code: MMs02252123

Type: Neutral
Formula: C₁₀H₁₃N₃O

SMILES:

O=C(N)CC(NCc1ccccc1)=N

InChI:

InChI=1/C10H13N3O/c11-9(6-10(12)14)13-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3657 kcal/mol

Physical Properties
Molecular Weight: 191.234 g/mol	logS: -1.89225	SlogP: 0.89527	Reactive groups: 1

Topological Properties
Globularity: 0.0889824	Sterimol/B1: 3.24461	Sterimol/B2: 3.47944	Sterimol/B3: 3.61734
Sterimol/B4: 3.62356	Sterimol/L: 14.3991

Surface and Volume Properties
Accessible surface: 419.817	Positive charged surface: 269.468	Negative charged surface: 150.349	Volume: 192.125
Hydrophobic surface: 258.404	Hydrophilic surface: 161.413

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.