MMsINC Database Search


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MMsINC code: MMs00414871

Type: Neutral
Formula: C₁₇H₂₀N₆O₂

SMILES:

O=C(NNC(=O)c1ccncc1)C1CCN(CC1)c1nc(ccn1)C

InChI:

InChI=1/C17H20N6O2/c1-12-2-9-19-17(20-12)23-10-5-14(6-11-23)16(25)22-21-15(24)13-3-7-18-8-4-13/h2-4,7-9,14H,5-6,10-11H2,1H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2587 kcal/mol

Physical Properties
Molecular Weight: 340.387 g/mol	logS: -2.40596	SlogP: 0.85762	Reactive groups: 0

Topological Properties
Globularity: 0.0243898	Sterimol/B1: 2.30949	Sterimol/B2: 2.5136	Sterimol/B3: 3.87515
Sterimol/B4: 6.62795	Sterimol/L: 19.8588

Surface and Volume Properties
Accessible surface: 608.355	Positive charged surface: 444.673	Negative charged surface: 163.682	Volume: 320.125
Hydrophobic surface: 473.285	Hydrophilic surface: 135.07

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.