MMsINC Database Search


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MMsINC code: MMs03233287

Type: Neutral
Formula: C₁₁H₁₃N₃O

SMILES:

O(C)c1cc2n3CCCNc3nc2cc1

InChI:

InChI=1/C11H13N3O/c1-15-8-3-4-9-10(7-8)14-6-2-5-12-11(14)13-9/h3-4,7H,2,5-6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3065 kcal/mol

Physical Properties
Molecular Weight: 203.245 g/mol	logS: -2.49778	SlogP: 2.1269	Reactive groups: 0

Topological Properties
Globularity: 0.0265689	Sterimol/B1: 2.83862	Sterimol/B2: 2.87032	Sterimol/B3: 2.99055
Sterimol/B4: 5.14148	Sterimol/L: 13.5701

Surface and Volume Properties
Accessible surface: 410.472	Positive charged surface: 314.006	Negative charged surface: 96.466	Volume: 197.875
Hydrophobic surface: 320.012	Hydrophilic surface: 90.46

Pharmacophoric Properties
Hydrogen bond donors: 1	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.