MMsINC Database Search


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MMsINC code: MMs03018321

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C1NC(=Nc2[nH]c(cc12)CCc1cc2c(cc1)cccc2)N

InChI:

InChI=1/C18H16N4O/c19-18-21-16-15(17(23)22-18)10-14(20-16)8-6-11-5-7-12-3-1-2-4-13(12)9-11/h1-5,7,9-10H,6,8H2,(H4,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5557 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.78834	SlogP: 2.64264	Reactive groups: 0

Topological Properties
Globularity: 0.0114117	Sterimol/B1: 2.54622	Sterimol/B2: 2.91869	Sterimol/B3: 4.40642
Sterimol/B4: 4.54696	Sterimol/L: 18.898

Surface and Volume Properties
Accessible surface: 563.27	Positive charged surface: 327.311	Negative charged surface: 224.888	Volume: 292
Hydrophobic surface: 367.291	Hydrophilic surface: 195.979

Pharmacophoric Properties
Hydrogen bond donors: 3	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.