MMsINC Database Search


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MMsINC code: MMs01853134

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

O(C)c1cc2c(n(c3c2ncnc3N(C)C)C)cc1

InChI:

InChI=1/C14H16N4O/c1-17(2)14-13-12(15-8-16-14)10-7-9(19-4)5-6-11(10)18(13)3/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.658 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -2.57618	SlogP: 2.5553	Reactive groups: 0

Topological Properties
Globularity: 0.0476181	Sterimol/B1: 2.18186	Sterimol/B2: 3.5623	Sterimol/B3: 3.58208
Sterimol/B4: 7.56639	Sterimol/L: 14.8051

Surface and Volume Properties
Accessible surface: 476.613	Positive charged surface: 389.079	Negative charged surface: 82.2462	Volume: 252.75
Hydrophobic surface: 407.133	Hydrophilic surface: 69.48

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.