MMsINC Database Search


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MMsINC code: MMs01567806

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C1N(Cc2cc(ccc2C)C)C(=O)N(c2ncn(c12)C)C

InChI:

InChI=1/C16H18N4O2/c1-10-5-6-11(2)12(7-10)8-20-15(21)13-14(17-9-18(13)3)19(4)16(20)22/h5-7,9H,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5015 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -3.40407	SlogP: 2.87474	Reactive groups: 0

Topological Properties
Globularity: 0.290056	Sterimol/B1: 2.2395	Sterimol/B2: 2.43917	Sterimol/B3: 6.51908
Sterimol/B4: 7.22962	Sterimol/L: 13.7262

Surface and Volume Properties
Accessible surface: 530.918	Positive charged surface: 381.158	Negative charged surface: 149.76	Volume: 285.375
Hydrophobic surface: 449.489	Hydrophilic surface: 81.429

Pharmacophoric Properties
Hydrogen bond donors: 0	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.