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MMsINC code: MMs03358316

Type: Neutral
Formula: C₁₄H₁₈N₄O₂

SMILES:

OC(=O)c1c2c(ncnc2NCC(N(C)C)C)ccc1

InChI:

InChI=1/C14H18N4O2/c1-9(18(2)3)7-15-13-12-10(14(19)20)5-4-6-11(12)16-8-17-13/h4-6,8-9H,7H2,1-3H3,(H,19,20)(H,15,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2493 kcal/mol

Physical Properties
Molecular Weight: 274.324 g/mol	logS: -2.43664	SlogP: 1.69	Reactive groups: 0

Topological Properties
Globularity: 0.08962	Sterimol/B1: 2.45753	Sterimol/B2: 4.39811	Sterimol/B3: 4.85135
Sterimol/B4: 5.50175	Sterimol/L: 13.2816

Surface and Volume Properties
Accessible surface: 477.827	Positive charged surface: 339.802	Negative charged surface: 132.489	Volume: 262.5
Hydrophobic surface: 327.703	Hydrophilic surface: 150.124

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.