MMsINC Database Search


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MMsINC code: MMs01066744

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(NCCc1ccc(cc1)C)c1[nH]nc(c1)C

InChI:

InChI=1/C14H17N3O/c1-10-3-5-12(6-4-10)7-8-15-14(18)13-9-11(2)16-17-13/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6318 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -2.73665	SlogP: 1.99901	Reactive groups: 0

Topological Properties
Globularity: 0.0408118	Sterimol/B1: 2.81937	Sterimol/B2: 3.61333	Sterimol/B3: 3.62713
Sterimol/B4: 3.95635	Sterimol/L: 18.0969

Surface and Volume Properties
Accessible surface: 512.134	Positive charged surface: 311.611	Negative charged surface: 200.523	Volume: 248.875
Hydrophobic surface: 407.275	Hydrophilic surface: 104.859

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