MMsINC Database Search


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MMsINC code: MMs00334670

Type: Neutral
Formula: C₁₅H₁₈N₄O

SMILES:

O1CCN(CC1)c1ncnc(Nc2cc(ccc2)C)c1

InChI:

InChI=1/C15H18N4O/c1-12-3-2-4-13(9-12)18-14-10-15(17-11-16-14)19-5-7-20-8-6-19/h2-4,9-11H,5-8H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9279 kcal/mol

Physical Properties
Molecular Weight: 270.336 g/mol	logS: -3.22339	SlogP: 2.36522	Reactive groups: 0

Topological Properties
Globularity: 0.0377414	Sterimol/B1: 2.37893	Sterimol/B2: 2.55752	Sterimol/B3: 3.8451
Sterimol/B4: 5.75707	Sterimol/L: 16.4442

Surface and Volume Properties
Accessible surface: 520.009	Positive charged surface: 393.894	Negative charged surface: 126.114	Volume: 267.875
Hydrophobic surface: 423.753	Hydrophilic surface: 96.256

Pharmacophoric Properties
Hydrogen bond donors: 1	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.