MMsINC Database Search


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MMsINC code: MMs02137591

Type: Neutral
Formula: C₁₆H₁₇N₅O

SMILES:

O=C1N(N=C(C)C(=C1N)c1n[nH]c(c1)-c1ccc(cc1)C)C

InChI:

InChI=1/C16H17N5O/c1-9-4-6-11(7-5-9)12-8-13(19-18-12)14-10(2)20-21(3)16(22)15(14)17/h4-8H,17H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.513 kcal/mol

Physical Properties
Molecular Weight: 295.346 g/mol	logS: -3.84964	SlogP: 1.90282	Reactive groups: 0

Topological Properties
Globularity: 0.0489315	Sterimol/B1: 2.70994	Sterimol/B2: 3.37695	Sterimol/B3: 3.87518
Sterimol/B4: 5.4567	Sterimol/L: 17.2574

Surface and Volume Properties
Accessible surface: 543.883	Positive charged surface: 356.194	Negative charged surface: 187.689	Volume: 286.625
Hydrophobic surface: 390.368	Hydrophilic surface: 153.515

Pharmacophoric Properties
Hydrogen bond donors: 3	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.