MMsINC Database Search


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MMsINC code: MMs02650430

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

Oc1ccccc1C(Nc1nc2c(n1C)cccc2)C

InChI:

InChI=1/C16H17N3O/c1-11(12-7-3-6-10-15(12)20)17-16-18-13-8-4-5-9-14(13)19(16)2/h3-11,20H,1-2H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2111 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.82995	SlogP: 3.9067	Reactive groups: 0

Topological Properties
Globularity: 0.0607454	Sterimol/B1: 2.14624	Sterimol/B2: 3.18974	Sterimol/B3: 4.95174
Sterimol/B4: 5.76134	Sterimol/L: 15.5969

Surface and Volume Properties
Accessible surface: 511.653	Positive charged surface: 320.251	Negative charged surface: 191.402	Volume: 269
Hydrophobic surface: 425.887	Hydrophilic surface: 85.766

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.