MMsINC Database Search


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MMsINC code: MMs02610693

Type: Neutral
Formula: C₁₅H₁₈N₄O

SMILES:

OC1CCN(CC1)c1nc(nc(c1)-c1ccncc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4241 kcal/mol

Physical Properties
Molecular Weight: 270.336 g/mol	logS: -2.00558	SlogP: 1.80812	Reactive groups: 0

Topological Properties
Globularity: 0.0342997	Sterimol/B1: 1.98868	Sterimol/B2: 2.80839	Sterimol/B3: 3.46165
Sterimol/B4: 9.06789	Sterimol/L: 15.4541

Surface and Volume Properties
Accessible surface: 508.445	Positive charged surface: 380.952	Negative charged surface: 121.901	Volume: 266.75
Hydrophobic surface: 403.663	Hydrophilic surface: 104.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.