MMsINC Database Search


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MMsINC code: MMs00591015

Type: Neutral
Formula: C₁₁H₁₁N₃O

SMILES:

O=C1N=C(NC(=C1)C)Nc1ccccc1

InChI:

InChI=1/C11H11N3O/c1-8-7-10(15)14-11(12-8)13-9-5-3-2-4-6-9/h2-7H,1H3,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8654 kcal/mol

Physical Properties
Molecular Weight: 201.229 g/mol	logS: -2.63784	SlogP: 1.4881	Reactive groups: 0

Topological Properties
Globularity: 0.0282571	Sterimol/B1: 2.51374	Sterimol/B2: 2.77787	Sterimol/B3: 3.22804
Sterimol/B4: 5.27602	Sterimol/L: 13.3668

Surface and Volume Properties
Accessible surface: 401.963	Positive charged surface: 232.057	Negative charged surface: 169.906	Volume: 192.5
Hydrophobic surface: 299.924	Hydrophilic surface: 102.039

Pharmacophoric Properties
Hydrogen bond donors: 2	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.