MMsINC Database Search


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MMsINC code: MMs01433046

Type: Neutral
Formula: C₁₄H₁₅N₃O₃

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(=O)NCCNC(=O)C

InChI:

InChI=1/C14H15N3O3/c1-9(18)15-6-7-16-14(20)11-8-13(19)17-12-5-3-2-4-10(11)12/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,20)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2059 kcal/mol

Physical Properties
Molecular Weight: 273.292 g/mol	logS: -2.57728	SlogP: 0.2744	Reactive groups: 0

Topological Properties
Globularity: 0.00809102	Sterimol/B1: 2.51953	Sterimol/B2: 2.57604	Sterimol/B3: 4.35272
Sterimol/B4: 5.97176	Sterimol/L: 17.0794

Surface and Volume Properties
Accessible surface: 509.806	Positive charged surface: 306.042	Negative charged surface: 203.763	Volume: 255.75
Hydrophobic surface: 341.053	Hydrophilic surface: 168.753

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.